CID 135905227

1245811-20-4

Structural Information

Molecular Formula

C₆H₃ClN₂OS

SMILES

C1=CSC2=C1N=C(NC2=O)Cl

InChI

InChI=1S/C6H3ClN2OS/c7-6-8-3-1-2-11-4(3)5(10)9-6/h1-2H,(H,8,9,10)

InChIKey

SLIDFTPKOQIIMW-UHFFFAOYSA-N

Compound name

2-chloro-3H-thieno[3,2-d]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 185.96545 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	186.97273	130.1
[M+Na]+	208.95467	144.2
[M-H]-	184.95817	132.4
[M+NH4]+	203.99927	151.7
[M+K]+	224.92861	138.7
[M+H-H2O]+	168.96271	125.5
[M+HCOO]-	230.96365	144.4
[M+CH3COO]-	244.97930	144.9
[M+Na-2H]-	206.94012	135.7
[M]+	185.96490	134.9
[M]-	185.96600	134.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe